(2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H38FNO6S — CID 86575541

IUPAC(2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(-c2c(C)c(-c3ccc4c(c3C)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)ccc1F
InChIInChI=1S/C32H38FNO6S/c1-17-16-21(11-13-24(17)33)26-19(3)27(23-12-14-25-22(18(23)2)10-9-15-39-25)28(20(4)29(26)34-41(8,37)38)30(31(35)36)40-32(5,6)7/h11-14,16,30,34H,9-10,15H2,1-8H3,(H,35,36)/t30-/m0/s1
InChIKeyHHBUAPOOVBKPCC-PMERELPUSA-N
MW583.72 g/mol
LogP7.03
Rot. Bonds7

About (2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86575541) has the molecular formula C32H38FNO6S and a molecular weight of 583.72 g/mol. Its IUPAC name is (2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86575541
Molecular FormulaC32H38FNO6S
Molecular Weight583.72 g/mol
Exact Mass583.24
IUPAC Name(2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(-c2c(C)c(-c3ccc4c(c3C)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)ccc1F
InChIInChI=1S/C32H38FNO6S/c1-17-16-21(11-13-24(17)33)26-19(3)27(23-12-14-25-22(18(23)2)10-9-15-39-25)28(20(4)29(26)34-41(8,37)38)30(31(35)36)40-32(5,6)7/h11-14,16,30,34H,9-10,15H2,1-8H3,(H,35,36)/t30-/m0/s1
InChIKeyHHBUAPOOVBKPCC-PMERELPUSA-N
XLogP7.03
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.72
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[10-fluoranyl-1,4-dimethyl-2-(4-methyl-2-oxidanyl-phenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
CID 118584076
2-[2,4-Bis(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethyl-phenyl]-2-tert-butoxy-acetic acid
CID 86575487
2-Tert-butoxy-2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methylchroman-6-yl)phenyl]acetic acid
CID 86575523
2-[4-(3,4-Dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380383
2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380385
2-[4-(3,4-Dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-phenylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380419
2-[2-(2,3-Dihydro-1-benzofuran-5-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380422
(2S)-2-tert-butoxy-2-[10-fluoro-2-(4-methoxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 118563141
(2S)-2-tert-butoxy-2-(2-chroman-6-yl-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl)acetic acid
CID 118563144
(2S)-2-tert-butoxy-2-[10-fluoro-1,4-dimethyl-2-(5-methylchroman-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 118563150
(2S)-2-tert-butoxy-2-[8-methoxy-1,4-dimethyl-5-methylsulfonyl-2-(p-tolyl)-6H-phenanthridin-3-yl]acetic acid
CID 118583909
(2S)-2-tert-butoxy-2-[2-(8-fluoro-5-methyl-chroman-6-yl)-4-(4-fluoro-3-methyl-phenyl)-5-(methanesulfonamido)-3,6-dimethyl-phenyl]acetic acid
CID 71575777

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86575541) is (2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(-c2c(C)c(-c3ccc4c(c3C)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)ccc1F.
What is the InChIKey of (2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is HHBUAPOOVBKPCC-PMERELPUSA-N. The full InChI is InChI=1S/C32H38FNO6S/c1-17-16-21(11-13-24(17)33)26-19(3)27(23-12-14-25-22(18(23)2)10-9-15-39-25)28(20(4)29(26)34-41(8,37)38)30(31(35)36)40-32(5,6)7/h11-14,16,30,34H,9-10,15H2,1-8H3,(H,35,36)/t30-/m0/s1.
What are the key properties of (2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 583.72 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86575541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).